(E)-4-nitrohex-3-en-3-amine

C6H12N2O2 — CID 102061300

IUPAC(E)-4-nitrohex-3-en-3-amine
SMILESCC/C(N)=C(/CC)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O2/c1-3-5(7)6(4-2)8(9)10/h3-4,7H2,1-2H3/b6-5+
InChIKeyYACGTBKDJRWJDR-AATRIKPKSA-N
MW144.17 g/mol
LogP1.25
Rot. Bonds3

About (E)-4-nitrohex-3-en-3-amine

(E)-4-nitrohex-3-en-3-amine (PubChem CID 102061300) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is (E)-4-nitrohex-3-en-3-amine.

Molecular Properties

Compound Name(E)-4-nitrohex-3-en-3-amine
PubChem CID102061300
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name(E)-4-nitrohex-3-en-3-amine
SMILESCC/C(N)=C(/CC)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O2/c1-3-5(7)6(4-2)8(9)10/h3-4,7H2,1-2H3/b6-5+
InChIKeyYACGTBKDJRWJDR-AATRIKPKSA-N
XLogP1.25
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitropropan-1-one
CID 57456300
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CID 159511743
1-ethyl-2-nitro-1-nitrosoguanidine
CID 20238
4-amino-2-(2-methoxyethylimino)-3-nitrohex-3-enamide
CID 173296839
2-nitroprop-2-enyl acetate
CID 12651545
(E)-3-nitrobut-2-en-2-amine
CID 15369481
butane;ethanamine;bis(nitric acid)
CID 175325430
ethanol;nitramide;bis(nitric acid)
CID 159870281
azanium;ethanol;nitrate
CID 172727764
(2E,4E)-3-nitrohepta-2,4-dien-4-amine
CID 142131610
3,3-dimethylpentane;tris(nitric acid)
CID 173399914
acetamide;guanidine;nitric acid
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Frequently Asked Questions

What is the IUPAC name of (E)-4-nitrohex-3-en-3-amine?
The IUPAC name of (E)-4-nitrohex-3-en-3-amine (CID 102061300) is (E)-4-nitrohex-3-en-3-amine.
What is the SMILES notation for (E)-4-nitrohex-3-en-3-amine?
The canonical SMILES for (E)-4-nitrohex-3-en-3-amine is CC/C(N)=C(/CC)[N+](=O)[O-].
What is the InChIKey of (E)-4-nitrohex-3-en-3-amine?
The InChIKey is YACGTBKDJRWJDR-AATRIKPKSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-3-5(7)6(4-2)8(9)10/h3-4,7H2,1-2H3/b6-5+.
What are the key properties of (E)-4-nitrohex-3-en-3-amine?
(E)-4-nitrohex-3-en-3-amine has a molecular weight of 144.17 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-nitrohex-3-en-3-amine is sourced from PubChem (CID 102061300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).